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Theory of one-dimension rotational isomerization: A study of the cis-trans isomerization of HS-NS compared to that of HO-NO
(Kluwer Academic Publishers, 1992)
A theoretical approach, in which the potential functions representing rotational isomerization processes are expressed in terms of linear combinations of local potentials, is presented. Partitioning the torsional potential ...
A theoretical study on the relationship between nucleophilicity and ionization potentials in solution phase
(American Chemical Society, 2003)
In this paper we describe a method to obtain estimates of the relative nucleophilicity for a series of neutral and charged electron donors from their solution phase ionization potential (Is). The relationship between ...
Stopping power of palladium for protons in the energy range 0.300-3.100 MeV
(2014)
The stopping power of palladium for protons has been measured using the transmission method with an overall uncertainty of around 5% over the energy range Ep=(0.300-3.100) MeV. These stopping power data are then compared ...
The ionization conjecture in Thomas-Fermi-Dirac-von Weizsäcker theory
(Wiley, 2018)
We prove that in Thomas-Fermi-Dirac-von Weizsacker theory, a nucleus of charge Z>0 can bind at most Z+C electrons, where C is a universal constant. This result is obtained through a comparison with Thomas-Fermi theory ...
Electrospray ionization mass spectrometric fragmentation of hydroquinone derivatives
(Wiley, 2011)
The fragmentation patterns of nine di-, tri- and tetracyclic hydroquinones with potential antitumor activity were
rationalized by invoking competing mechanisms that included sterically accelerated homolytic cleavage, ...
Photon Harvesting Molecules: Ionization Potential from Quantum Chemical Calculations of Phytoplanktonic Pigments for MALDI-MS Analysis
(Universidad de los Llanos, 2021-06-16)
El Potencial de Ionización (PI) de especies químicas es de vital importancia en técnicas de química analítica como Matrix-Assisted Laser Desorption/ Ionization (MALDI). Específicamente, el cálculo de PI es usado rutinariamente ...
Benchmark values of chemical potential and chemical hardness for atoms and atomic ions (including unstable anions) from the energies of isoelectronic series
(2016)
We present benchmark values for the electronic chemical potential and chemical hardness from reference data for ionization potentials and electron affinities. In cases where the energies needed to compute these quantities ...
Electronic structure of first and second row atoms under harmonic confinement
(Wiley, 2020)
Atoms under pressure undergo a number of modifications of their electronic structure. Good examples are the spontaneous ionization, stabilization of excited-state configurations, and contraction of atomic-shells. In this ...
A comparative analysis of the electrophilicity of organic molecules between the computed IPs and EAs and the HOMO and LUMO energies
(2007)
The electrophilicity index, omega, of a series of substituted ethylenes used in some relevant organic reactions has been evaluated from the ionization potential JP) and the electron affinity (EA) computed by vertical ...
Desolvation effects on the dissociation energy of diatomic molecules:Ab initio study of the dissociation of Li-F in polar media
(Springer-Verlag, 1993)
The potential curve of the ground state dissociation of Li-F in water has been studied by a combination of a standard ab initio Hartree-Fock procedure and a perturbative reaction field approach. The electrostatic solute-solvent ...